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PUBCHEM-ZINC03726519

 MMsINC code: MMs03058584
Type: Neutral
Formula: C21H24ClF3N2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24ClF3N2/c1-14(2)15-3-5-16(6-4-15)20(27-11-9-26-10-12-27)17-7-8-19(22)18(13-17)21(23,24)25/h3-8,13-14,20,26H,9-12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.884 g/mol  logS: -6.23521  SlogP: 5.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155511  Sterimol/B1: 3.74093  Sterimol/B2: 4.81801  Sterimol/B3: 4.9473
  Sterimol/B4: 8.248  Sterimol/L: 14.6113 
 
 Surface and Volume Properties
  Accessible surface: 626.352  Positive charged surface: 365.401  Negative charged surface: 260.952  Volume: 363.5
  Hydrophobic surface: 460.101  Hydrophilic surface: 166.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03058585
PUBCHEM-ZINC03726519